MMsINC Database Search


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MMsINC code: MMs00428244

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₃

SMILES:

Clc1cc2N(CC(=O)Nc3ncccc3)C(=O)COc2cc1

InChI:

InChI=1/C15H12ClN3O3/c16-10-4-5-12-11(7-10)19(15(21)9-22-12)8-14(20)18-13-3-1-2-6-17-13/h1-7H,8-9H2,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9593 kcal/mol

Physical Properties
Molecular Weight: 317.732 g/mol	logS: -3.46404	SlogP: 2.0991	Reactive groups: 0

Topological Properties
Globularity: 0.138671	Sterimol/B1: 3.70822	Sterimol/B2: 4.38908	Sterimol/B3: 5.32114
Sterimol/B4: 5.63941	Sterimol/L: 14.3068

Surface and Volume Properties
Accessible surface: 527.724	Positive charged surface: 296.266	Negative charged surface: 231.458	Volume: 275.25
Hydrophobic surface: 422.447	Hydrophilic surface: 105.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.